caa a22 4500 605511977 CHVBK 20210128100653.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2585-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2585-5 Mathematical modeling and physical reality in noncovalent interactions [Elektronische Daten] [Peter Politzer, Jane Murray, Timothy Clark] The Hellmann-Feynman theorem provides a straightforward interpretation of noncovalent bonding in terms of Coulombic interactions, which encompass polarization (and accordingly include dispersion). Exchange, Pauli repulsion, orbitals, etc., are part of the mathematics of obtaining the system's wave function and subsequently its electronic density. They do not correspond to physical forces. Charge transfer, in the context of noncovalent interactions, is equivalent to polarization. The key point is that mathematical models must not be confused with physical reality. Springer-Verlag Berlin Heidelberg, 2015 Noncovalent interactions nationallicence Hellmann-Feynman theorem nationallicence Electrostatic potential nationallicence Polarization nationallicence Charge transfer nationallicence Dispersion nationallicence σ-hole interactions nationallicence Halogen bonding nationallicence Hydrogen bonding nationallicence Politzer Peter Department of Chemistry, University of New Orleans, 71048, New Orleans, LA, USA aut Murray Jane Department of Chemistry, University of New Orleans, 71048, New Orleans, LA, USA aut Clark Timothy Computer-Chemie-Centrum, Department Chemie und Pharmacie, Friedrich-Alexander-Universitӓt Erlangen-Nürnberg, Nagelbachstrasse 25, 91052, Erlangen, Germany aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-10 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2585-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2585-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Politzer Peter Department of Chemistry, University of New Orleans, 71048, New Orleans, LA, USA aut NATIONALLICENCE 700 1- Murray Jane Department of Chemistry, University of New Orleans, 71048, New Orleans, LA, USA aut NATIONALLICENCE 700 1- Clark Timothy Computer-Chemie-Centrum, Department Chemie und Pharmacie, Friedrich-Alexander-Universitӓt Erlangen-Nürnberg, Nagelbachstrasse 25, 91052, Erlangen, Germany aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-10 1610-2940 21:3<1 2015 21 894